2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide

C29H27N5O7 — CID 2977914

IUPAC2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)C(C#N)C(=O)/N=N/C(=O)c3ccc4c(O)n(C(C)(C)C)c(O)c4c3)cc2C1=O
InChIInChI=1S/C29H27N5O7/c1-28(2,3)33-24(38)16-9-7-14(11-18(16)26(33)40)21(35)20(13-30)23(37)32-31-22(36)15-8-10-17-19(12-15)27(41)34(25(17)39)29(4,5)6/h7-12,20,39,41H,1-6H3/b32-31+
InChIKeyRNNOEWJVEIFMSM-QNEJGDQOSA-N
MW557.56 g/mol
LogP4.34
Rot. Bonds4

About 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide

2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 2977914) has the molecular formula C29H27N5O7 and a molecular weight of 557.56 g/mol. Its IUPAC name is 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID2977914
Molecular FormulaC29H27N5O7
Molecular Weight557.56 g/mol
Exact Mass557.19
IUPAC Name2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)C(C#N)C(=O)/N=N/C(=O)c3ccc4c(O)n(C(C)(C)C)c(O)c4c3)cc2C1=O
InChIInChI=1S/C29H27N5O7/c1-28(2,3)33-24(38)16-9-7-14(11-18(16)26(33)40)21(35)20(13-30)23(37)32-31-22(36)15-8-10-17-19(12-15)27(41)34(25(17)39)29(4,5)6/h7-12,20,39,41H,1-6H3/b32-31+
InChIKeyRNNOEWJVEIFMSM-QNEJGDQOSA-N
XLogP4.34
TPSA182.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide (CID 2977914) is 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide is CC(C)(C)N1C(=O)c2ccc(C(=O)C(C#N)C(=O)/N=N/C(=O)c3ccc4c(O)n(C(C)(C)C)c(O)c4c3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is RNNOEWJVEIFMSM-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H27N5O7/c1-28(2,3)33-24(38)16-9-7-14(11-18(16)26(33)40)21(35)20(13-30)23(37)32-31-22(36)15-8-10-17-19(12-15)27(41)34(25(17)39)29(4,5)6/h7-12,20,39,41H,1-6H3/b32-31+.
What are the key properties of 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 557.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-2-cyano-3-oxopropanoyl]imino-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 2977914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).